1-[1-(3-fluorobenzenesulfonyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 425286
• 分子式: C17H22FN5O4S
• 平均质量: 411.4510832
• 单一同位素质量: 411.13765343
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NCCOC)CCC1)c1cc(F)ccc1
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H22FN5O4S/c1-27-9-7-19-17(24)16-12-23(21-20-16)14-5-3-8-22(11-14)28(25,26)15-6-2-4-13(18)10-15/h2,4,6,10,12,14H,3,5,7-9,11H2,1H3,(H,19,24)
• InChIKey: MSLOMLUIWPZRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluorobenzenesulfonyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(3-fluorobenzenesulfonyl)piperidin-3-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(3-fluorophenyl)sulfonyl]-3-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8967911
• LogD (pH = 7.4): 0.89677185
• Log P: 0.89679146
• 摩尔折射率: 111.4329 cm^3
• 极化性: 38.535774 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.32
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5